CID 205059

17266-45-4

Structural Information

Molecular Formula

C₁₀H₇BrO₂S

SMILES

C1=CC2=C(C=C1Br)C(=CS2)CC(=O)O

InChI

InChI=1S/C10H7BrO2S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13)

InChIKey

ZCOAKUJOOQOKHY-UHFFFAOYSA-N

Compound name

2-(5-bromo-1-benzothiophen-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 17
Patents: 269.935 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	270.94228	139.8
[M+Na]+	292.92422	143.2
[M+NH4]+	287.96882	145.4
[M+K]+	308.89816	143.3
[M-H]-	268.92772	140.3
[M+Na-2H]-	290.90967	142.8
[M]+	269.93445	139.6
[M]-	269.93555	139.6

Literature stripe

literature stripe

Patent stripe

patents stripe